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{
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{
"id": "mp-556404",
"created_at": "2022-09-04T14:42:57.517305Z",
"structure_string": "Na16 Mn8 P8 O32 F8\n1.0\n5.395852 0.000000 0.000000\n0.000000 13.838182 0.000000\n0.000000 6.984921 12.061620\nNa Mn P O F\n16 8 8 32 8\ndirect\n0.235941 0.920589 0.666513 Na\n0.235865 0.164546 0.171969 Na\n0.759443 0.334672 0.336243 Na\n0.264135 0.164546 0.671969 Na\n0.735941 0.079411 0.833487 Na\n0.259443 0.665328 0.163757 Na\n0.239126 0.420206 0.912564 Na\n0.260874 0.420206 0.412564 Na\n0.739126 0.579794 0.587436 Na\n0.240557 0.665328 0.663757 Na\n0.764059 0.079411 0.333487 Na\n0.760874 0.579794 0.087436 Na\n0.764135 0.835454 0.828031 Na\n0.735865 0.835454 0.328031 Na\n0.740557 0.334672 0.836243 Na\n0.264059 0.920589 0.166513 Na\n0.227656 0.422926 0.176046 Mn\n0.770555 0.077217 0.599132 Mn\n0.729445 0.077217 0.099132 Mn\n0.272344 0.422926 0.676046 Mn\n0.229445 0.922783 0.400868 Mn\n0.727656 0.577074 0.323954 Mn\n0.772344 0.577074 0.823954 Mn\n0.270555 0.922783 0.900868 Mn\n0.785105 0.337880 0.584340 P\n0.781506 0.837889 0.076794 P\n0.718494 0.837889 0.576794 P\n0.214895 0.662120 0.415660 P\n0.218494 0.162111 0.923206 P\n0.285105 0.662120 0.915660 P\n0.281506 0.162111 0.423206 P\n0.714895 0.337880 0.084340 P\n0.069193 0.850441 0.056735 O\n0.647322 0.386066 0.648930 O\n0.289317 0.596860 0.540132 O\n0.283271 0.787587 0.365231 O\n0.852678 0.386066 0.148930 O\n0.699599 0.903871 0.134632 O\n0.427619 0.348254 0.095378 O\n0.927619 0.651746 0.404622 O\n0.430807 0.850441 0.556735 O\n0.710683 0.403140 0.459868 O\n0.147322 0.613934 0.851070 O\n0.853742 0.883481 0.463771 O\n0.800401 0.903871 0.634632 O\n0.199599 0.096129 0.365368 O\n0.717012 0.712160 0.151653 O\n0.572381 0.651746 0.904622 O\n0.146258 0.116519 0.536229 O\n0.353742 0.116519 0.036229 O\n0.072381 0.348254 0.595378 O\n0.930807 0.149559 0.943265 O\n0.352678 0.613934 0.351070 O\n0.789317 0.403140 0.959868 O\n0.783271 0.212413 0.134769 O\n0.217012 0.287840 0.348347 O\n0.282988 0.287840 0.848347 O\n0.716729 0.212413 0.634769 O\n0.300401 0.096129 0.865368 O\n0.782988 0.712160 0.651653 O\n0.210683 0.596860 0.040132 O\n0.216729 0.787587 0.865231 O\n0.569193 0.149559 0.443265 O\n0.646258 0.883481 0.963771 O\n0.499749 0.508528 0.759124 F\n0.998281 0.999278 0.235883 F\n0.498281 0.000722 0.264117 F\n0.999749 0.491472 0.740876 F\n0.001719 0.000722 0.764117 F\n0.000251 0.508528 0.259124 F\n0.500251 0.491472 0.240876 F\n0.501719 0.999278 0.735883 F\n",
"nsites": 72,
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"elements": [
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"P",
"O",
"F"
],
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"density": 3.169605580979178,
"density_atomic": 0.0799443521043564,
"volume": 900.6264746009058,
"volume_molar": 7.532915836429472,
"formula_full": "Na16 Mn8 P8 O32 F8",
"formula_reduced": "Na2MnPO4F",
"formula_anonymous": "ABCD2E4",
"energy": -503.41322798,
"energy_per_atom": -6.991850388611111,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -464.38922798,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.839000Z",
"spacegroup": 14
},
{
"id": "mp-1173008",
"created_at": "2022-09-04T14:44:09.916786Z",
"structure_string": "Li4 V2 P2 O8 F2\n1.0\n5.423304 0.000000 0.000000\n-0.499940 5.415408 0.000000\n-2.147673 -2.377508 6.723831\nLi V P O F\n4 2 2 8 2\ndirect\n0.417275 0.762943 0.847971 Li\n0.871514 0.538954 0.150928 Li\n0.009899 0.503132 0.523946 Li\n0.551490 0.191162 0.165963 Li\n0.999083 0.003293 0.994251 V\n0.007119 0.011582 0.503478 V\n0.625646 0.343883 0.757934 P\n0.378173 0.660319 0.234331 P\n0.213835 0.725959 0.375592 O\n0.771444 0.273043 0.607020 O\n0.676273 0.672225 0.337859 O\n0.350293 0.855190 0.113526 O\n0.655276 0.161131 0.889167 O\n0.744289 0.629710 0.910390 O\n0.331921 0.344880 0.656580 O\n0.263037 0.375099 0.092568 O\n0.913974 0.177490 0.268215 F\n0.087827 0.842122 0.728870 F\n",
"nsites": 18,
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"elements": [
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"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-O-P-V",
"density": 3.0068954526604013,
"density_atomic": 0.09115082096226695,
"volume": 197.47490817939348,
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"formula_full": "Li4 V2 P2 O8 F2",
"formula_reduced": "Li2VPO4F",
"formula_anonymous": "ABCD2E4",
"energy": -128.7736416,
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"updated_at": "2021-11-28T01:36:26.184000Z",
"spacegroup": 1
},
{
"id": "mp-1195656",
"created_at": "2022-09-04T14:43:14.517168Z",
"structure_string": "Ba4 Mn4 P4 O16 F8\n1.0\n13.015953 0.000000 0.000000\n0.000000 5.265448 0.000000\n0.000000 3.542775 7.225293\nBa Mn P O F\n4 4 4 16 8\ndirect\n0.703043 0.851590 0.689893 Ba\n0.203043 0.148410 0.810107 Ba\n0.296957 0.148410 0.310107 Ba\n0.796957 0.851590 0.189893 Ba\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.890190 0.370179 0.697212 P\n0.390190 0.629821 0.802788 P\n0.109810 0.629821 0.302788 P\n0.609810 0.370179 0.197212 P\n0.787063 0.276646 0.797226 O\n0.287063 0.723354 0.702774 O\n0.212937 0.723354 0.202774 O\n0.712937 0.276646 0.297226 O\n0.905234 0.211979 0.574201 O\n0.405234 0.788021 0.925799 O\n0.094766 0.788021 0.425799 O\n0.594766 0.211979 0.074201 O\n0.981319 0.310291 0.836682 O\n0.481319 0.689709 0.663318 O\n0.018681 0.689709 0.163318 O\n0.518681 0.310291 0.336682 O\n0.886002 0.695506 0.561746 O\n0.386002 0.304494 0.938254 O\n0.113998 0.304494 0.438254 O\n0.613998 0.695506 0.061746 O\n0.864964 0.661873 0.947143 F\n0.364964 0.338127 0.552857 F\n0.135036 0.338127 0.052857 F\n0.635036 0.661873 0.447143 F\n0.062380 0.831776 0.764292 F\n0.562380 0.168224 0.735708 F\n0.937620 0.168224 0.235708 F\n0.437620 0.831776 0.264292 F\n",
"nsites": 36,
"nelements": 5,
"elements": [
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"Mn",
"P",
"O",
"F"
],
"chemical_system": "Ba-F-Mn-O-P",
"density": 4.362517837777032,
"density_atomic": 0.07270022209412136,
"volume": 495.1841818776371,
"volume_molar": 8.283524570534922,
"formula_full": "Ba4 Mn4 P4 O16 F8",
"formula_reduced": "BaMnP(O2F)2",
"formula_anonymous": "ABCD2E4",
"energy": -269.79636272,
"energy_per_atom": -7.494343408888889,
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"updated_at": "2021-11-28T01:36:21.538000Z",
"spacegroup": 14
},
{
"id": "mp-1429979",
"created_at": "2022-09-04T14:46:36.661573Z",
"structure_string": "K2 C2 Br2 N4 O8\n1.0\n6.459186 0.000000 0.000000\n-1.690464 7.276805 0.000000\n-0.986544 -3.666841 6.581519\nK C Br N O\n2 2 2 4 8\ndirect\n0.667806 0.151501 0.721898 K\n0.332194 0.848499 0.278102 K\n0.039163 0.714548 0.749942 C\n0.960837 0.285452 0.250058 C\n0.187589 0.501323 0.791633 Br\n0.812411 0.498677 0.208367 Br\n0.156482 0.848529 0.827112 N\n0.843518 0.151471 0.172888 N\n0.818480 0.733325 0.640596 N\n0.181520 0.266675 0.359404 N\n0.282077 0.109030 0.418427 O\n0.278596 0.410381 0.403408 O\n0.640227 0.178574 0.084523 O\n0.359773 0.821426 0.915477 O\n0.717923 0.890970 0.581573 O\n0.064888 0.988179 0.816570 O\n0.721404 0.589619 0.596592 O\n0.935112 0.011821 0.183430 O\n",
"nsites": 18,
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"elements": [
"K",
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-K-N-O",
"density": 2.394341134130969,
"density_atomic": 0.05818725073516701,
"volume": 309.3461157311772,
"volume_molar": 10.349588069402218,
"formula_full": "K2 C2 Br2 N4 O8",
"formula_reduced": "KCBr(NO2)2",
"formula_anonymous": "ABCD2E4",
"energy": -69.83548247,
"energy_per_atom": -3.8797490261111114,
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"energy_uncorrected": -62.89548247,
"band_gap": 0.3141,
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"updated_at": "2021-11-28T01:37:43.763000Z",
"spacegroup": 2
},
{
"id": "mp-737625",
"created_at": "2022-09-04T14:46:41.896383Z",
"structure_string": "K4 Sb4 As4 O16 F8\n1.0\n7.936081 0.000000 0.000000\n0.000000 7.174805 0.000000\n0.000000 1.561260 10.770041\nK Sb As O F\n4 4 4 16 8\ndirect\n0.583439 0.248169 0.975570 K\n0.083439 0.751831 0.524430 K\n0.416561 0.751831 0.024430 K\n0.916561 0.248169 0.475570 K\n0.614765 0.768282 0.357268 Sb\n0.114765 0.231718 0.142732 Sb\n0.385235 0.231718 0.642732 Sb\n0.885235 0.768282 0.857268 Sb\n0.551141 0.678994 0.675625 As\n0.051141 0.321006 0.824375 As\n0.448859 0.321006 0.324375 As\n0.948859 0.678994 0.175625 As\n0.734981 0.742296 0.191508 O\n0.234981 0.257704 0.308492 O\n0.265019 0.257704 0.808492 O\n0.765019 0.742296 0.691508 O\n0.577276 0.233357 0.225077 O\n0.077276 0.766643 0.274923 O\n0.422724 0.766643 0.774923 O\n0.922724 0.233357 0.725077 O\n0.556580 0.430864 0.687514 O\n0.056580 0.569136 0.812486 O\n0.443420 0.569136 0.312486 O\n0.943420 0.430864 0.187514 O\n0.507479 0.227606 0.477128 O\n0.007479 0.772394 0.022872 O\n0.492521 0.772394 0.522872 O\n0.992521 0.227606 0.977128 O\n0.765164 0.570561 0.437773 F\n0.265164 0.429439 0.062227 F\n0.234836 0.429439 0.562227 F\n0.734836 0.570561 0.937773 F\n0.706966 0.942658 0.906454 F\n0.206966 0.057342 0.593546 F\n0.293034 0.057342 0.093546 F\n0.793034 0.942658 0.406454 F\n",
"nsites": 36,
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"elements": [
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"F"
],
"chemical_system": "As-F-K-O-Sb",
"density": 3.658492332011723,
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"volume": 613.2443428274171,
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"formula_full": "K4 Sb4 As4 O16 F8",
"formula_reduced": "KSbAs(O2F)2",
"formula_anonymous": "ABCD2E4",
"energy": -207.90567466,
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},
{
"id": "mp-1218862",
"created_at": "2022-09-04T14:47:19.793639Z",
"structure_string": "Sr4 Ca2 Al2 O8 F2\n1.0\n-6.714160 -0.089271 0.000000\n0.089271 6.714160 0.000000\n-3.312444 3.312444 -5.545182\nSr Ca Al O F\n4 2 2 8 2\ndirect\n0.250000 0.250000 0.500000 Sr\n0.750000 0.750000 0.500000 Sr\n0.831753 0.668247 0.000000 Sr\n0.168247 0.331753 0.000000 Sr\n0.669829 0.169829 0.000000 Ca\n0.330171 0.830171 0.000000 Ca\n0.750171 0.250171 0.499657 Al\n0.249829 0.749829 0.500343 Al\n0.214254 0.994715 0.291032 O\n0.494715 0.714254 0.291032 O\n0.001746 0.501746 0.290653 O\n0.707601 0.207601 0.290653 O\n0.785746 0.005285 0.708968 O\n0.505285 0.285746 0.708968 O\n0.998254 0.498254 0.709347 O\n0.292399 0.792399 0.709347 O\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 18,
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"elements": [
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"Ca",
"Al",
"O",
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],
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"density": 4.322498079299155,
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"volume": 249.93230555109696,
"volume_molar": 8.36181958055575,
"formula_full": "Sr4 Ca2 Al2 O8 F2",
"formula_reduced": "Sr2CaAlO4F",
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"energy": -123.71179541,
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"spacegroup": 69
},
{
"id": "mp-1173010",
"created_at": "2022-09-04T14:40:36.084356Z",
"structure_string": "Li4 P2 W2 O8 F2\n1.0\n5.527681 0.000000 0.000000\n-0.724454 5.578345 0.000000\n-1.932446 -2.581166 7.119452\nLi P W O F\n4 2 2 8 2\ndirect\n0.263165 0.575343 0.157844 Li\n0.462531 0.142322 0.830360 Li\n0.497379 0.029650 0.463991 Li\n0.821703 0.465597 0.835356 Li\n0.664755 0.357841 0.229554 P\n0.336173 0.631903 0.779734 P\n0.005052 0.999354 0.009671 W\n0.977865 0.988882 0.505925 W\n0.264102 0.798258 0.659362 O\n0.720358 0.203615 0.360981 O\n0.297655 0.342742 0.671839 O\n0.167294 0.658360 0.918767 O\n0.846946 0.337007 0.101024 O\n0.385507 0.247034 0.085133 O\n0.667056 0.639262 0.332227 O\n0.625334 0.726383 0.895618 O\n0.734917 0.129771 0.698104 F\n0.190088 0.858309 0.305921 F\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "F-Li-O-P-W",
"density": 4.71530199744698,
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"volume": 219.53052132497436,
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"formula_full": "Li4 P2 W2 O8 F2",
"formula_reduced": "Li2PWO4F",
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"energy": -127.35099375,
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},
{
"id": "mp-1197533",
"created_at": "2022-09-04T14:39:31.318796Z",
"structure_string": "Li4 Mn4 H8 O4 F16\n1.0\n5.433711 0.000000 0.000000\n0.000000 5.515447 0.000000\n0.000000 0.000000 12.491036\nLi Mn H O F\n4 4 8 4 16\ndirect\n0.717860 0.265483 0.750000 Li\n0.217860 0.234517 0.750000 Li\n0.282140 0.734517 0.250000 Li\n0.782140 0.765483 0.250000 Li\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.914860 0.868242 0.813096 H\n0.414860 0.631758 0.686904 H\n0.085140 0.131758 0.313096 H\n0.585140 0.368242 0.186904 H\n0.085140 0.131758 0.186904 H\n0.585140 0.368242 0.313096 H\n0.914860 0.868242 0.686904 H\n0.414860 0.631758 0.813096 H\n0.960480 0.963131 0.750000 O\n0.460480 0.536869 0.750000 O\n0.039520 0.036869 0.250000 O\n0.539520 0.463131 0.250000 O\n0.781241 0.815685 0.542538 F\n0.281241 0.684315 0.957462 F\n0.218759 0.184315 0.042538 F\n0.718759 0.315685 0.457462 F\n0.218759 0.184315 0.457462 F\n0.718759 0.315685 0.042538 F\n0.781241 0.815685 0.957462 F\n0.281241 0.684315 0.542538 F\n0.467646 0.106353 0.641208 F\n0.967646 0.393647 0.858792 F\n0.532354 0.893647 0.141208 F\n0.032354 0.606353 0.358792 F\n0.532354 0.893647 0.358792 F\n0.032354 0.606353 0.141208 F\n0.467646 0.106353 0.858792 F\n0.967646 0.393647 0.641208 F\n",
"nsites": 36,
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"elements": [
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"Mn",
"H",
"O",
"F"
],
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"density": 2.7659599597826268,
"density_atomic": 0.09616715962536837,
"volume": 374.34816771382935,
"volume_molar": 6.2621593311687995,
"formula_full": "Li4 Mn4 H8 O4 F16",
"formula_reduced": "LiMnH2OF4",
"formula_anonymous": "ABCD2E4",
"energy": -207.34812525,
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